tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate

C15H25N3O4S — CID 95617975

IUPACtert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN1CSCC1=O
InChIInChI=1S/C15H25N3O4S/c1-11-7-16(14(21)22-15(2,3)4)5-6-18(11)12(19)8-17-10-23-9-13(17)20/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyOQSGDHNUIUKTPA-NSHDSACASA-N
MW343.45 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 95617975) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID95617975
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN1CSCC1=O
InChIInChI=1S/C15H25N3O4S/c1-11-7-16(14(21)22-15(2,3)4)5-6-18(11)12(19)8-17-10-23-9-13(17)20/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyOQSGDHNUIUKTPA-NSHDSACASA-N
XLogP0.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate (CID 95617975) is tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CN1CSCC1=O.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is OQSGDHNUIUKTPA-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-11-7-16(14(21)22-15(2,3)4)5-6-18(11)12(19)8-17-10-23-9-13(17)20/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 95617975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).